By the way: if I remember correctly, CP and PW do not give the same energy
for charged cells. The difference is given by the net charge times the
quantity 'Delta V(G=0)' printed in the output of CP
Paolo
On Fri, Mar 12, 2021 at 10:23 AM Paolo Giannozzi
wrote:
> Correct, but scf convergence in C
Correct, but scf convergence in CP is not THAT slow. The default value of
the time step is dt=1, if I remember correctly. A value around 10 should
yield a much faster convergence.
Paolo
On Fri, Mar 12, 2021 at 10:18 AM Giuseppe Mattioli <
giuseppe.matti...@ism.cnr.it> wrote:
>
> Dear Chris
> s
Dear Chris
scf convergence with cp.x actually used to be painfully slow! For this
reason, pw.x and cp.x should be interoperable, that is, you should be
able to restart a converged pw.x calculation with cp.x. Have a look
into the CPV/Restart_example/ directory, where restart details are
e
Dear all,
I am trying to run an SCF calculation in cp.x (because I want to use the
spin contamination analysis of cp.x), however reaching convergence with
cp.x seems painfully slow - probably my fault as I am not familiar with
cp.x.
System is a spin polarized calculation for a molecule in a vacuu
